(2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid

C18H19N3O5S — CID 67089771

IUPAC(2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid
SMILESCC(c1ccc(NS(C)(=O)=O)cc1)[C@H](Nc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C18H19N3O5S/c1-11(12-7-9-13(10-8-12)21-27(2,24)25)16(17(22)23)20-18-19-14-5-3-4-6-15(14)26-18/h3-11,16,21H,1-2H3,(H,19,20)(H,22,23)/t11?,16-/m0/s1
InChIKeyFZWDZTJRGDBAOK-NBFOKTCDSA-N
MW389.43 g/mol
LogP2.87
Rot. Bonds7

About (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid

(2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid (PubChem CID 67089771) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid
PubChem CID67089771
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name(2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid
SMILESCC(c1ccc(NS(C)(=O)=O)cc1)[C@H](Nc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C18H19N3O5S/c1-11(12-7-9-13(10-8-12)21-27(2,24)25)16(17(22)23)20-18-19-14-5-3-4-6-15(14)26-18/h3-11,16,21H,1-2H3,(H,19,20)(H,22,23)/t11?,16-/m0/s1
InChIKeyFZWDZTJRGDBAOK-NBFOKTCDSA-N
XLogP2.87
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid (CID 67089771) is (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid is CC(c1ccc(NS(C)(=O)=O)cc1)[C@H](Nc1nc2ccccc2o1)C(=O)O.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid?
The InChIKey is FZWDZTJRGDBAOK-NBFOKTCDSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-11(12-7-9-13(10-8-12)21-27(2,24)25)16(17(22)23)20-18-19-14-5-3-4-6-15(14)26-18/h3-11,16,21H,1-2H3,(H,19,20)(H,22,23)/t11?,16-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid?
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid has a molecular weight of 389.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-(methanesulfonamido)phenyl]butanoic acid is sourced from PubChem (CID 67089771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).